Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Co hcp EAM_Dynamo_ZhouJohnsonWadley_2004_Co__MO_924630542818_005 [2.507318475513471, 4.078000568977581] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.53659238 0. 0. ] [-6.26829619 10.85700748 0. ] [ 0. 0. 20.39000284]] Unrelaxed Cell Vector: [12.536592377567356, -6.268296188783678, 10.857007475863682, 0.0, 0.0, 20.390002844887903] Unrelaxed Cell Energy: -1102.5327862602298 Energy of Unrelaxed Cell With Vacancy: -1102.5327862602298 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:13 -1096.230183* 0.3136 FIRE: 1 13:27:13 -1096.216157* 0.2825 FIRE: 2 13:27:13 -1096.234953* 0.2225 FIRE: 3 13:27:13 -1096.252780* 0.1413 FIRE: 4 13:27:13 -1096.263463* 0.0610 FIRE: 5 13:27:13 -1096.268112* 0.0574 FIRE: 6 13:27:13 -1096.268448* 0.0558 FIRE: 7 13:27:13 -1096.268719* 0.0526 FIRE: 8 13:27:13 -1096.269563* 0.0487 FIRE: 9 13:27:13 -1096.270872* 0.0436 FIRE: 10 13:27:13 -1096.272534* 0.0375 FIRE: 11 13:27:14 -1096.273730* 0.0306 FIRE: 12 13:27:14 -1096.274386* 0.0231 FIRE: 13 13:27:14 -1096.275223* 0.0182 FIRE: 14 13:27:14 -1096.275853* 0.0252 FIRE: 15 13:27:14 -1096.276333* 0.0307 FIRE: 16 13:27:14 -1096.276356* 0.0303 FIRE: 17 13:27:14 -1096.276400* 0.0294 FIRE: 18 13:27:14 -1096.276463* 0.0281 FIRE: 19 13:27:14 -1096.276540* 0.0264 FIRE: 20 13:27:14 -1096.276985* 0.0244 FIRE: 21 13:27:14 -1096.277078* 0.0220 FIRE: 22 13:27:14 -1096.277171* 0.0193 FIRE: 23 13:27:14 -1096.276911* 0.0161 FIRE: 24 13:27:14 -1096.277720* 0.0123 FIRE: 25 13:27:14 -1096.277446* 0.0080 FIRE: 26 13:27:14 -1096.277510* 0.0056 FIRE: 27 13:27:14 -1096.277554* 0.0075 FIRE: 28 13:27:14 -1096.277587* 0.0087 FIRE: 29 13:27:14 -1096.277265* 0.0106 FIRE: 30 13:27:14 -1096.277316* 0.0117 FIRE: 31 13:27:14 -1096.277029* 0.0111 FIRE: 32 13:27:14 -1096.276748* 0.0090 FIRE: 33 13:27:14 -1096.277156* 0.0059 FIRE: 34 13:27:14 -1096.276083* 0.0046 FIRE: 35 13:27:14 -1096.276443* 0.0044 FIRE: 36 13:27:14 -1096.276448* 0.0041 FIRE: 37 13:27:14 -1096.276455* 0.0037 FIRE: 38 13:27:14 -1096.276820* 0.0032 FIRE: 39 13:27:14 -1096.276827* 0.0028 FIRE: 40 13:27:14 -1096.276477* 0.0024 FIRE: 41 13:27:14 -1096.276481* 0.0022 FIRE: 42 13:27:14 -1096.276485* 0.0022 FIRE: 43 13:27:14 -1096.276130* 0.0023 FIRE: 44 13:27:14 -1096.276132* 0.0022 FIRE: 45 13:27:14 -1096.276134* 0.0019 FIRE: 46 13:27:14 -1096.276136* 0.0013 FIRE: 47 13:27:14 -1096.275778* 0.0012 FIRE: 48 13:27:14 -1096.275779* 0.0012 FIRE: 49 13:27:14 -1096.275779* 0.0011 FIRE: 50 13:27:14 -1096.275779* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.836771 Iterations: 382 Function evaluations: 705 Current VFE: 1.836770907376149 Energy of Supercell: -1102.5327862602298 Unrelaxed Cell Volume: 2775.2807826138223 Current Relaxed Cell Volume: 2772.636504601784 Current Relaxation Volume: 2.644278012038285 Current Cell: [[ 1.25326712e+01 0.00000000e+00 0.00000000e+00] [-6.26635015e+00 1.08536004e+01 0.00000000e+00] [ 4.04517635e-05 8.71646327e-05 2.03833454e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:22 -1096.285884* 0.0024 FIRE: 1 13:27:22 -1096.285796* 0.0022 FIRE: 2 13:27:22 -1096.285710* 0.0018 FIRE: 3 13:27:22 -1096.285653* 0.0013 FIRE: 4 13:27:22 -1096.285625* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.836937 Iterations: 253 Function evaluations: 510 Current VFE: 1.8369371900625993 Energy of Supercell: -1102.5327862602298 Unrelaxed Cell Volume: 2775.2807826138223 Current Relaxed Cell Volume: 2772.621622023042 Current Relaxation Volume: 2.659160590780175 Current Cell: [[ 1.25326251e+01 0.00000000e+00 0.00000000e+00] [-6.26624259e+00 1.08535459e+01 0.00000000e+00] [ 4.04983242e-05 8.73588558e-05 2.03834133e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:26 -1096.285718* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:37 -1096.285720* 0.0007 FIRE: 1 13:27:37 -1096.285601* 0.0007 FIRE: 2 13:27:37 -1096.285601* 0.0006 FIRE: 3 13:27:37 -1096.285602* 0.0005 FIRE: 4 13:27:37 -1096.285572* 0.0004 FIRE: 5 13:27:37 -1096.285573* 0.0003 FIRE: 6 13:27:37 -1096.285543* 0.0002 FIRE: 7 13:27:37 -1096.285543* 0.0003 FIRE: 8 13:27:37 -1096.285543* 0.0003 FIRE: 9 13:27:37 -1096.285543* 0.0003 FIRE: 10 13:27:37 -1096.285543* 0.0002 FIRE: 11 13:27:37 -1096.285543* 0.0002 FIRE: 12 13:27:37 -1096.285543* 0.0002 FIRE: 13 13:27:37 -1096.285513* 0.0003 FIRE: 14 13:27:37 -1096.285514* 0.0003 FIRE: 15 13:27:37 -1096.285484* 0.0005 FIRE: 16 13:27:37 -1096.285484* 0.0004 FIRE: 17 13:27:37 -1096.285454* 0.0003 FIRE: 18 13:27:37 -1096.285424* 0.0005 FIRE: 19 13:27:37 -1096.285424* 0.0004 FIRE: 20 13:27:37 -1096.285424* 0.0002 Optimization terminated successfully. Current function value: 1.836960 Iterations: 390 Function evaluations: 777 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.83695993285869 Vacancy Formation Energy (unrelaxed): 1.8924720219299616 Unrelaxed Cell Volume: 2775.2807826138223 Relaxed Cell Volume: 2772.621622023042 Relaxation Volume: 2.659160590780175 Relaxed Cell Vector: [12.533810242823728, -6.267297529429224, 10.854361851183501, 4.0859236273635215e-05, 8.798355861640061e-05, 20.382532948371427] Unrelaxed Cell Vector: [12.536592377567356, -6.268296188783678, 10.857007475863682, 0.0, 0.0, 20.390002844887903] Relaxed Cell: [[ 1.25338102e+01 0.00000000e+00 0.00000000e+00] [-6.26729753e+00 1.08543619e+01 0.00000000e+00] [ 4.08592363e-05 8.79835586e-05 2.03825329e+01]] Unrelaxed Cell: [[12.53659238 0. 0. ] [-6.26829619 10.85700748 0. ] [ 0. 0. 20.39000284]] Supercell Size: 6 Unrelaxed Cell: [[15.04391085 0. 0. ] [-7.52195543 13.02840897 0. ] [ 0. 0. 24.46800341]] Unrelaxed Cell Vector: [15.043910853080826, -7.521955426540413, 13.02840897103642, 0.0, 0.0, 24.468003413865485] Unrelaxed Cell Energy: -1905.176654658071 Energy of Unrelaxed Cell With Vacancy: -1905.176654658071 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:42 -1898.874051* 0.3136 FIRE: 1 13:27:42 -1898.851099* 0.2825 FIRE: 2 13:27:42 -1898.865614* 0.2225 FIRE: 3 13:27:43 -1898.883452* 0.1413 FIRE: 4 13:27:43 -1898.893455* 0.0611 FIRE: 5 13:27:43 -1898.897864* 0.0592 FIRE: 6 13:27:43 -1898.898217* 0.0576 FIRE: 7 13:27:43 -1898.899236* 0.0545 FIRE: 8 13:27:43 -1898.899771* 0.0500 FIRE: 9 13:27:43 -1898.900790* 0.0444 FIRE: 10 13:27:43 -1898.902179* 0.0386 FIRE: 11 13:27:43 -1898.903479* 0.0321 FIRE: 12 13:27:43 -1898.904258* 0.0252 FIRE: 13 13:27:43 -1898.904892* 0.0199 FIRE: 14 13:27:43 -1898.906061* 0.0275 FIRE: 15 13:27:43 -1898.906375* 0.0329 FIRE: 16 13:27:43 -1898.907351* 0.0342 FIRE: 17 13:27:43 -1898.907272* 0.0301 FIRE: 18 13:27:43 -1898.907179* 0.0201 FIRE: 19 13:27:43 -1898.905861* 0.0135 FIRE: 20 13:27:43 -1898.905883* 0.0132 FIRE: 21 13:27:43 -1898.905925* 0.0127 FIRE: 22 13:27:43 -1898.905983* 0.0119 FIRE: 23 13:27:43 -1898.904981* 0.0109 FIRE: 24 13:27:43 -1898.904700* 0.0097 FIRE: 25 13:27:43 -1898.904061* 0.0083 FIRE: 26 13:27:43 -1898.903060* 0.0068 FIRE: 27 13:27:43 -1898.902770* 0.0050 FIRE: 28 13:27:43 -1898.902113* 0.0047 FIRE: 29 13:27:43 -1898.902871* 0.0056 FIRE: 30 13:27:43 -1898.903613* 0.0060 FIRE: 31 13:27:43 -1898.902914* 0.0056 FIRE: 32 13:27:43 -1898.903280* 0.0043 FIRE: 33 13:27:43 -1898.903282* 0.0042 FIRE: 34 13:27:43 -1898.903287* 0.0040 FIRE: 35 13:27:43 -1898.903650* 0.0036 FIRE: 36 13:27:43 -1898.903658* 0.0033 FIRE: 37 13:27:43 -1898.904024* 0.0030 FIRE: 38 13:27:43 -1898.904033* 0.0026 FIRE: 39 13:27:43 -1898.903684* 0.0022 FIRE: 40 13:27:43 -1898.903692* 0.0018 FIRE: 41 13:27:43 -1898.903343* 0.0015 FIRE: 42 13:27:43 -1898.903706* 0.0015 FIRE: 43 13:27:43 -1898.902995* 0.0022 FIRE: 44 13:27:43 -1898.902641* 0.0026 FIRE: 45 13:27:43 -1898.903000* 0.0027 FIRE: 46 13:27:43 -1898.903002* 0.0024 FIRE: 47 13:27:43 -1898.903006* 0.0016 FIRE: 48 13:27:43 -1898.903368* 0.0014 FIRE: 49 13:27:43 -1898.903373* 0.0011 FIRE: 50 13:27:43 -1898.904090* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 1.8432525224334313 Energy of Supercell: -1905.176654658071 Unrelaxed Cell Volume: 4795.685192356688 Current Relaxed Cell Volume: 4793.092155833555 Current Relaxation Volume: 2.593036523133378 Current Cell: [[ 1.50411371e+01 0.00000000e+00 0.00000000e+00] [-7.52053526e+00 1.30259902e+01 0.00000000e+00] [ 4.37463305e-05 9.40516491e-05 2.44638251e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:54 -1898.923271* 0.0015 FIRE: 1 13:27:54 -1898.923273* 0.0014 FIRE: 2 13:27:54 -1898.923335* 0.0013 FIRE: 3 13:27:54 -1898.923279* 0.0012 FIRE: 4 13:27:54 -1898.923014* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.843115 Iterations: 480 Function evaluations: 866 Current VFE: 1.843115117530715 Energy of Supercell: -1905.176654658071 Unrelaxed Cell Volume: 4795.685192356688 Current Relaxed Cell Volume: 4793.072858203525 Current Relaxation Volume: 2.6123341531629194 Current Cell: [[ 1.50413145e+01 0.00000000e+00 0.00000000e+00] [-7.52052540e+00 1.30258101e+01 0.00000000e+00] [ 4.42516060e-05 9.46237197e-05 2.44637764e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:01 -1898.923408* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.843115 Iterations: 97 Function evaluations: 315 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:06 -1898.923408* 0.0010 FIRE: 1 13:28:06 -1898.923409* 0.0009 FIRE: 2 13:28:06 -1898.923380* 0.0009 FIRE: 3 13:28:06 -1898.923411* 0.0007 FIRE: 4 13:28:06 -1898.923352* 0.0006 FIRE: 5 13:28:06 -1898.923323* 0.0004 FIRE: 6 13:28:06 -1898.923354* 0.0004 FIRE: 7 13:28:06 -1898.923414* 0.0003 FIRE: 8 13:28:06 -1898.923444* 0.0003 FIRE: 9 13:28:06 -1898.923444* 0.0003 FIRE: 10 13:28:06 -1898.923444* 0.0003 FIRE: 11 13:28:06 -1898.923444* 0.0002 FIRE: 12 13:28:06 -1898.923444* 0.0002 FIRE: 13 13:28:06 -1898.923444* 0.0002 FIRE: 14 13:28:06 -1898.923444* 0.0001 FIRE: 15 13:28:06 -1898.923444* 0.0001 FIRE: 16 13:28:06 -1898.923444* 0.0001 FIRE: 17 13:28:06 -1898.923444* 0.0001 FIRE: 18 13:28:06 -1898.923444* 0.0001 FIRE: 19 13:28:06 -1898.923444* 0.0001 FIRE: 20 13:28:06 -1898.923444* 0.0001 Optimization terminated successfully. Current function value: 1.842585 Iterations: 400 Function evaluations: 777 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.8425853298342645 Vacancy Formation Energy (unrelaxed): 1.892472021929052 Unrelaxed Cell Volume: 4795.685192356688 Relaxed Cell Volume: 4793.072858203525 Relaxation Volume: 2.6123341531629194 Relaxed Cell Vector: [15.04155322703936, -7.520625344796896, 13.026071934824284, 4.460457801906759e-05, 9.551448812106063e-05, 24.46379418297915] Unrelaxed Cell Vector: [15.043910853080826, -7.521955426540413, 13.02840897103642, 0.0, 0.0, 24.468003413865485] Relaxed Cell: [[ 1.50415532e+01 0.00000000e+00 0.00000000e+00] [-7.52062534e+00 1.30260719e+01 0.00000000e+00] [ 4.46045780e-05 9.55144881e-05 2.44637942e+01]] Unrelaxed Cell: [[15.04391085 0. 0. ] [-7.52195543 13.02840897 0. ] [ 0. 0. 24.46800341]] Supercell Size: 7 Unrelaxed Cell: [[17.55122933 0. 0. ] [-8.77561466 15.19981047 0. ] [ 0. 0. 28.54600398]] Unrelaxed Cell Vector: [17.551229328594296, -8.775614664297148, 15.199810466209156, 0.0, 0.0, 28.546003982843068] Unrelaxed Cell Energy: -3025.349965499213 Energy of Unrelaxed Cell With Vacancy: -3025.349965499213 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:15 -3019.047362* 0.3136 FIRE: 1 13:28:15 -3019.012625* 0.2825 FIRE: 2 13:28:15 -3019.004643* 0.2225 FIRE: 3 13:28:15 -3019.028912* 0.1413 FIRE: 4 13:28:15 -3019.040348* 0.0612 FIRE: 5 13:28:15 -3019.045488* 0.0597 FIRE: 6 13:28:15 -3019.045843* 0.0581 FIRE: 7 13:28:15 -3019.046510* 0.0551 FIRE: 8 13:28:15 -3019.047411* 0.0507 FIRE: 9 13:28:15 -3019.048442* 0.0451 FIRE: 10 13:28:15 -3019.049492* 0.0389 FIRE: 11 13:28:15 -3019.051173* 0.0324 FIRE: 12 13:28:15 -3019.051985* 0.0255 FIRE: 13 13:28:15 -3019.053740* 0.0200 FIRE: 14 13:28:15 -3019.054980* 0.0278 FIRE: 15 13:28:15 -3019.054318* 0.0334 FIRE: 16 13:28:15 -3019.054704* 0.0349 FIRE: 17 13:28:15 -3019.056556* 0.0312 FIRE: 18 13:28:15 -3019.056613* 0.0215 FIRE: 19 13:28:15 -3019.056487* 0.0095 FIRE: 20 13:28:15 -3019.056506* 0.0093 FIRE: 21 13:28:15 -3019.055828* 0.0089 FIRE: 22 13:28:15 -3019.055521* 0.0084 FIRE: 23 13:28:16 -3019.054866* 0.0077 FIRE: 24 13:28:16 -3019.053858* 0.0069 FIRE: 25 13:28:16 -3019.053208* 0.0060 FIRE: 26 13:28:16 -3019.051839* 0.0049 FIRE: 27 13:28:16 -3019.051538* 0.0037 FIRE: 28 13:28:16 -3019.051586* 0.0043 FIRE: 29 13:28:16 -3019.051265* 0.0053 FIRE: 30 13:28:16 -3019.050219* 0.0057 FIRE: 31 13:28:16 -3019.052381* 0.0053 FIRE: 32 13:28:16 -3019.052038* 0.0038 FIRE: 33 13:28:16 -3019.051336* 0.0034 FIRE: 34 13:28:16 -3019.050987* 0.0034 FIRE: 35 13:28:16 -3019.050989* 0.0033 FIRE: 36 13:28:16 -3019.051352* 0.0032 FIRE: 37 13:28:16 -3019.051002* 0.0030 FIRE: 38 13:28:16 -3019.050653* 0.0028 FIRE: 39 13:28:16 -3019.049235* 0.0025 FIRE: 40 13:28:16 -3019.049245* 0.0022 FIRE: 41 13:28:16 -3019.048898* 0.0019 FIRE: 42 13:28:16 -3019.048194* 0.0018 FIRE: 43 13:28:16 -3019.047490* 0.0017 FIRE: 44 13:28:16 -3019.047499* 0.0015 FIRE: 45 13:28:16 -3019.046792* 0.0011 FIRE: 46 13:28:16 -3019.048582* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.873535 Iterations: 512 Function evaluations: 993 Current VFE: 1.8735351714299213 Energy of Supercell: -3025.349965499213 Unrelaxed Cell Volume: 7615.370467492336 Current Relaxed Cell Volume: 7621.777628472358 Current Relaxation Volume: -6.407160980022127 Current Cell: [[ 1.75619501e+01 0.00000000e+00 0.00000000e+00] [-8.82227708e+00 1.52081194e+01 0.00000000e+00] [ 4.06953411e-04 -2.91810109e-04 2.85369808e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:30 -3019.066299* 0.0152 FIRE: 1 13:28:30 -3019.066605* 0.0143 FIRE: 2 13:28:30 -3019.067223* 0.0127 FIRE: 3 13:28:30 -3019.067606* 0.0107 FIRE: 4 13:28:30 -3019.068104* 0.0085 FIRE: 5 13:28:30 -3019.067536* 0.0065 FIRE: 6 13:28:30 -3019.066100* 0.0056 FIRE: 7 13:28:30 -3019.064615* 0.0051 FIRE: 8 13:28:30 -3019.063279* 0.0035 FIRE: 9 13:28:30 -3019.063280* 0.0034 FIRE: 10 13:28:30 -3019.063282* 0.0033 FIRE: 11 13:28:30 -3019.063285* 0.0032 FIRE: 12 13:28:30 -3019.063288* 0.0030 FIRE: 13 13:28:30 -3019.063292* 0.0028 FIRE: 14 13:28:30 -3019.063237* 0.0025 FIRE: 15 13:28:30 -3019.063182* 0.0022 FIRE: 16 13:28:30 -3019.063157* 0.0019 FIRE: 17 13:28:30 -3019.063162* 0.0016 FIRE: 18 13:28:30 -3019.063166* 0.0012 FIRE: 19 13:28:30 -3019.063170* 0.0012 FIRE: 20 13:28:30 -3019.063084* 0.0012 FIRE: 21 13:28:30 -3019.062996* 0.0011 FIRE: 22 13:28:30 -3019.062996* 0.0011 FIRE: 23 13:28:30 -3019.062996* 0.0011 FIRE: 24 13:28:30 -3019.062996* 0.0010 FIRE: 25 13:28:30 -3019.062996* 0.0010 Relaxation Completed. Steps: 25 Cell Size Relaxation... Current VFE: 1.8628878095296386 Energy of Supercell: -3025.349965499213 Unrelaxed Cell Volume: 7615.370467492336 Current Relaxed Cell Volume: 7631.606566098398 Current Relaxation Volume: -16.236098606062114 Current Cell: [[ 1.75707034e+01 0.00000000e+00 0.00000000e+00] [-8.82109427e+00 1.52253814e+01 0.00000000e+00] [ 4.10276954e-04 -2.95343797e-04 2.85271670e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:43 -3019.076947* 0.0076 FIRE: 1 13:28:43 -3019.076942* 0.0069 FIRE: 2 13:28:43 -3019.076960* 0.0058 FIRE: 3 13:28:43 -3019.076962* 0.0042 FIRE: 4 13:28:43 -3019.076878* 0.0028 FIRE: 5 13:28:43 -3019.076879* 0.0023 FIRE: 6 13:28:43 -3019.076836* 0.0027 FIRE: 7 13:28:43 -3019.076714* 0.0023 FIRE: 8 13:28:43 -3019.076629* 0.0014 FIRE: 9 13:28:43 -3019.076629* 0.0013 FIRE: 10 13:28:43 -3019.076630* 0.0013 FIRE: 11 13:28:43 -3019.076600* 0.0011 FIRE: 12 13:28:43 -3019.076601* 0.0010 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.862493 Iterations: 641 Function evaluations: 1168 Current VFE: 1.8624934841009235 Energy of Supercell: -3025.349965499213 Unrelaxed Cell Volume: 7615.370467492336 Current Relaxed Cell Volume: 7631.677926524367 Current Relaxation Volume: -16.307459032031147 Current Cell: [[ 1.75663267e+01 0.00000000e+00 0.00000000e+00] [-8.81427914e+00 1.52293284e+01 0.00000000e+00] [ 4.08197133e-04 -3.03533457e-04 2.85271462e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:56 -3019.077341* 0.0035 FIRE: 1 13:28:56 -3019.077353* 0.0033 FIRE: 2 13:28:56 -3019.077375* 0.0029 FIRE: 3 13:28:56 -3019.077375* 0.0024 FIRE: 4 13:28:56 -3019.077377* 0.0019 FIRE: 5 13:28:56 -3019.077377* 0.0014 FIRE: 6 13:28:56 -3019.077370* 0.0013 FIRE: 7 13:28:56 -3019.077414* 0.0011 FIRE: 8 13:28:56 -3019.077446* 0.0007 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.862372 Iterations: 385 Function evaluations: 748 Current VFE: 1.8623719958964102 Energy of Supercell: -3025.349965499213 Unrelaxed Cell Volume: 7615.370467492336 Current Relaxed Cell Volume: 7631.675539501091 Current Relaxation Volume: -16.305072008755815 Current Cell: [[ 1.75663496e+01 0.00000000e+00 0.00000000e+00] [-8.81427216e+00 1.52293685e+01 0.00000000e+00] [ 3.83538163e-04 -3.25659167e-04 2.85270249e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:29:04 -3019.077462* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.862332 Iterations: 484 Function evaluations: 915 Current VFE: 1.8623322121870842 Energy of Supercell: -3025.349965499213 Unrelaxed Cell Volume: 7615.370467492336 Current Relaxed Cell Volume: 7631.7598845943185 Current Relaxation Volume: -16.389417101982872 Current Cell: [[ 1.75661794e+01 0.00000000e+00 0.00000000e+00] [-8.81382471e+00 1.52294660e+01 0.00000000e+00] [ 3.90831323e-04 -3.31569568e-04 2.85274340e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:29:14 -3019.077502* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.862325 Iterations: 625 Function evaluations: 1144 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:29:27 -3019.077509* 0.0007 FIRE: 1 13:29:27 -3019.077450* 0.0006 FIRE: 2 13:29:27 -3019.077450* 0.0006 FIRE: 3 13:29:27 -3019.077450* 0.0006 FIRE: 4 13:29:27 -3019.077450* 0.0005 FIRE: 5 13:29:27 -3019.077421* 0.0004 FIRE: 6 13:29:27 -3019.077421* 0.0004 FIRE: 7 13:29:27 -3019.077361* 0.0004 FIRE: 8 13:29:27 -3019.077361* 0.0004 FIRE: 9 13:29:27 -3019.077362* 0.0003 FIRE: 10 13:29:27 -3019.077362* 0.0002 FIRE: 11 13:29:27 -3019.077332* 0.0002 FIRE: 12 13:29:27 -3019.077332* 0.0002 FIRE: 13 13:29:27 -3019.077332* 0.0002 FIRE: 14 13:29:27 -3019.077332* 0.0001 FIRE: 15 13:29:27 -3019.077332* 0.0001 FIRE: 16 13:29:27 -3019.077332* 0.0001 FIRE: 17 13:29:27 -3019.077332* 0.0001 FIRE: 18 13:29:27 -3019.077332* 0.0001 FIRE: 19 13:29:27 -3019.077332* 0.0001 FIRE: 20 13:29:27 -3019.077332* 0.0001 Optimization terminated successfully. Current function value: 1.862377 Iterations: 473 Function evaluations: 923 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.8623768460797692 Vacancy Formation Energy (unrelaxed): 1.8924720219310984 Unrelaxed Cell Volume: 7615.370467492336 Relaxed Cell Volume: 7631.7598845943185 Relaxation Volume: -16.389417101982872 Relaxed Cell Vector: [17.566386052151884, -8.812598914434842, 15.229092892692185, 0.00039131029640316424, -0.0003395270438665175, 28.527665060526616] Unrelaxed Cell Vector: [17.551229328594296, -8.775614664297148, 15.199810466209156, 0.0, 0.0, 28.546003982843068] Relaxed Cell: [[ 1.75663861e+01 0.00000000e+00 0.00000000e+00] [-8.81259891e+00 1.52290929e+01 0.00000000e+00] [ 3.91310296e-04 -3.39527044e-04 2.85276651e+01]] Unrelaxed Cell: [[17.55122933 0. 0. ] [-8.77561466 15.19981047 0. ] [ 0. 0. 28.54600398]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8924720219299616, 1.892472021929052, 1.8924720219310984] Formation Energy By Size: [1.83695993285869, 1.8425853298342645, 1.8623768460797692] Relaxation Volume By Size: [2.659160590780175, 2.6123341531629194, -16.389417101982872] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.89247202 1.89247202] Fitting Results: (array([1.89247202e+00, 2.69821253e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.83695993 1.84258533] Fitting Results: (array([ 1.85031252, -1.66907383]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.65916059 2.61233415] Fitting Results: (array([ 2.54801212, 13.89355841]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.89247202 1.89247202] Fitting Results: (array([ 1.89247202e+00, -1.19365947e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.84258533 1.86237685] Fitting Results: (array([ 1.89603801, -11.54577839]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 2.61233415 -16.3894171 ] Fitting Results: (array([ -48.70735624, 11085.05312592]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.89247202 1.89247202 1.89247202] Fitting Results: (array([ 1.89247202e+00, -1.54942199e-10]), array([1.78108398e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.83695993 1.84258533 1.86237685] Fitting Results: (array([ 1.87081115, -4.53592553]), array([8.1096268e-05]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 2.65916059 2.61233415 -16.3894171 ] Fitting Results: (array([ -20.42964506, 3227.45253759]), array([101.89736718]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.89247202 1.89247202 1.89247202] Fitting Results: (array([ 1.89247202e+00, -9.04404665e-09, 3.78943755e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.83695993 1.84258533 1.86237685] Fitting Results: (array([ 1.94397602, -64.51727669, 255.70133206]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ 2.65916059 2.61233415 -16.3894171 ] Fitting Results: (array([-1.02442823e+02, 7.04627440e+04, -2.86624980e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.89247202 1.89247202 1.89247202] Fitting Results: (array([ 1.89247202e+00, -4.77486189e-09, 8.88341321e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.83695993 1.84258533 1.86237685] Fitting Results: (array([ 1.93082198, -35.70993489, 599.42948206]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 2.65916059 2.61233415 -16.3894171 ] Fitting Results: (array([-8.76979813e+01, 3.81715404e+04, -6.71922442e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.89247202 1.89247202 1.89247202] Fitting Results: (array([ 1.89247202e+00, -3.36581490e-09, 2.87873353e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.83695993 1.84258533 1.86237685] Fitting Results: (array([ 1.92225675e+00, -2.62020545e+01, 1.94249407e+03]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ 2.65916059 2.61233415 -16.3894171 ] Fitting Results: (array([-7.80969023e+01, 2.75138094e+04, -2.17741269e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.892472021927803, 1.8924720219345788], [1.8924720219308406], [1.8924720219416828], [1.8924720219397337], [1.8924720219384648]] Formation Energy Fits By Size: [[1.8503125234820317, 1.8960380075681864], [1.8708111469669], [1.9439760150778653], [1.9308219777273523], [1.9222567484432762]] Relaxation Volume Fits By Size: [[2.5480121234688875, -48.70735624459303], [-20.429645057272545], [-102.44282308207727], [-87.6979812635094], [-78.0969023271972]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.8924720219345788 "source-unit" "eV" "source-std-uncert-value" 4.4633892684942674e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.507318475513471 "source-unit" "angstrom" } "host-b" { "source-value" 2.5073184755134705 "source-unit" "angstrom" } "host-c" { "source-value" 4.078000568977581 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.410131145041166 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.507318475513471 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5073184755134705 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.078000568977581 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.8960380075681864 "source-unit" "eV" "source-std-uncert-value" 0.047938028288430974 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.507318475513471 "source-unit" "angstrom" } "host-b" { "source-value" 2.5073184755134705 "source-unit" "angstrom" } "host-c" { "source-value" 4.078000568977581 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.410131145041166 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.507318475513471 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5073184755134705 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.078000568977581 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -48.70735624459303 "source-unit" "angstrom^3" "source-std-uncert-value" 53.735478473113254 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.507318475513471 "source-unit" "angstrom" } "host-b" { "source-value" 2.5073184755134705 "source-unit" "angstrom" } "host-c" { "source-value" 4.078000568977581 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]